Rb
PAW-potentials:
name |
valence electrons |
frozen core electrons |
---|---|---|
default |
9 |
28 |
9 valence electrons
Radial cutoffs and eigenvalues:
id |
occ |
eig [eV] |
cutoff [Bohr] |
---|---|---|---|
4s |
2 |
-31.879 |
2.60 |
5s |
1 |
-2.231 |
2.60 |
4p |
6 |
-15.966 |
2.40 |
p |
0 |
11.245 |
2.40 |
d |
0 |
0.000 |
2.30 |
The figure shows convergence of the absolute FCC-energy (blue lines) and BCC-FCC energy difference (orange lines) relative to converged numbers (plane-wave calculation at 1200 eV).

mode |
E(FCC) [eV/atom] |
E(BCC) [eV/atom] |
E(BCC)-E(FCC) [eV/atom] |
---|---|---|---|
PW(ecut=1200) |
-0.938 |
-0.918 |
0.020 |
FD(h=0.11,0.13) |
-0.937 |
-0.921 |
0.016 |
LCAO(h=0.11,0.13) |
-0.841 |
-0.819 |
0.022 |
Egg-box errors in finite-difference mode:
grid-spacing [Å] |
energy variation [meV] |
---|---|
0.11 |
1.383 |
0.13 |
1.415 |
0.15 |
0.386 |
0.17 |
0.286 |
0.21 |
1.129 |